Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-21778

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-21778
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Li', 'Fe', 'Mo', 'O']
  • Chemical System: Fe-Li-Mo-O
  • Density: 3.3203617508459953
  • Atomic Density: 0.06275645358916668
  • Unit Cell Volume: 1211.0308287579762
  • Molar Volume: 9.596050151947354
  • Full Formula: Li8 Fe8 Mo12 O48
  • Reduced Formula: Li2Fe2(MoO4)3
  • Formula Anonymous: A2B2C3D12
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -604.92737152
  • Final energy per atom: -7.959570677894736
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.